ID: ALA4061423

Max Phase: Preclinical

Molecular Formula: C9H13N2O7PS

Molecular Weight: 324.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](CCP(=O)(O)C(O)c1csc([N+](=O)[O-])c1)C(=O)O

Standard InChI:  InChI=1S/C9H13N2O7PS/c10-6(8(12)13)1-2-19(17,18)9(14)5-3-7(11(15)16)20-4-5/h3-4,6,9,14H,1-2,10H2,(H,12,13)(H,17,18)/t6-,9?/m0/s1

Standard InChI Key:  GDELUTDICYGXSV-AADKRJSRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 324.25

Molecular Weight (Monoisotopic): 324.0181

AlogP: 0.72

#Rotatable Bonds: 7

Polar Surface Area: 163.99

Molecular Species: ZWITTERION

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.05

CX Basic pKa: 9.53

CX LogP: -2.12

CX LogD: -5.26

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.32

Np Likeness Score: -0.16

References

1. Selvam C, Lemasson IA, Brabet I, Oueslati N, Karaman B, Cabaye A, Tora AS, Commare B, Courtiol T, Cesarini S, McCort-Tranchepain I, Rigault D, Mony L, Bessiron T, McLean H, Leroux FR, Colobert F, Daniel H, Goupil-Lamy A, Bertrand HO, Goudet C, Pin JP, Acher FC..  (2018)  Increased Potency and Selectivity for Group III Metabotropic Glutamate Receptor Agonists Binding at Dual sites.,  61  (5): [PMID:29397723] [10.1021/acs.jmedchem.7b01438]

Source

Source(1):

• Scientific Literature